N-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide

C18H20N6O3 — CID 998967

IUPACN-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide
SMILESCc1cc(C)n(Cc2ccc(NC(=O)c3c([N+](=O)[O-])c(C)nn3C)cc2)n1
InChIInChI=1S/C18H20N6O3/c1-11-9-12(2)23(20-11)10-14-5-7-15(8-6-14)19-18(25)17-16(24(26)27)13(3)21-22(17)4/h5-9H,10H2,1-4H3,(H,19,25)
InChIKeyIQONDRRSCZJQFY-UHFFFAOYSA-N
MW368.40 g/mol
LogP2.75
Rot. Bonds5

About N-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide

N-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide (PubChem CID 998967) has the molecular formula C18H20N6O3 and a molecular weight of 368.40 g/mol. Its IUPAC name is N-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide
PubChem CID998967
Molecular FormulaC18H20N6O3
Molecular Weight368.40 g/mol
Exact Mass368.16
IUPAC NameN-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide
SMILESCc1cc(C)n(Cc2ccc(NC(=O)c3c([N+](=O)[O-])c(C)nn3C)cc2)n1
InChIInChI=1S/C18H20N6O3/c1-11-9-12(2)23(20-11)10-14-5-7-15(8-6-14)19-18(25)17-16(24(26)27)13(3)21-22(17)4/h5-9H,10H2,1-4H3,(H,19,25)
InChIKeyIQONDRRSCZJQFY-UHFFFAOYSA-N
XLogP2.75
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.40
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-1-methyl-4-nitro-1H-pyrazole-3-carboxamide
CID 677126
1-methyl-N-(2-methylphenyl)-4-nitro-1H-pyrazole-5-carboxamide
CID 920251
N-(3,4-dimethylphenyl)-1-ethyl-4-nitro-1H-pyrazole-5-carboxamide
CID 1084302
2-methyl-4-nitro-N-(4-phenylphenyl)pyrazole-3-carboxamide
CID 712435
N-(3,4-dimethylphenyl)-1-methyl-4-nitro-1H-pyrazole-5-carboxamide
CID 747514
N-benzyl-1-methyl-4-nitro-1H-pyrazole-5-carboxamide
CID 747520
1-methyl-4-nitro-N-phenyl-1H-pyrazole-5-carboxamide
CID 839983
2-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)-N-(3,4-dimethylphenyl)acetamide
CID 1251996
1-methyl-4-{[(E)-(2-nitrophenyl)methylidene]amino}-1H-pyrazole-5-carboxamide
CID 1915318
2-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)-N-(4-isopropylphenyl)acetamide
CID 2235553
N-(4-cyanophenyl)-2-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)acetamide
CID 2235753
N-(4-acetylphenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 2419909

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide?
The IUPAC name of N-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide (CID 998967) is N-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide.
What is the SMILES notation for N-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide?
The canonical SMILES for N-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide is Cc1cc(C)n(Cc2ccc(NC(=O)c3c([N+](=O)[O-])c(C)nn3C)cc2)n1.
What is the InChIKey of N-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide?
The InChIKey is IQONDRRSCZJQFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O3/c1-11-9-12(2)23(20-11)10-14-5-7-15(8-6-14)19-18(25)17-16(24(26)27)13(3)21-22(17)4/h5-9H,10H2,1-4H3,(H,19,25).
What are the key properties of N-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide?
N-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide has a molecular weight of 368.40 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide is sourced from PubChem (CID 998967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).